Summary

IMPPAT Phytochemical identifier: IMPHY008071

Phytochemical name: Erythgenin

Synonymous chemical names:
erythgenin

External chemical identifiers:
CID:15689642, ZINC:ZINC000014648445

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Chemical structure information

SMILES:
COc1c(O)c(O)cc(c1CC=C(C)C)c1coc2c(c1=O)c(O)cc(c2)O

InChI:
InChI=1S/C21H20O7/c1-10(2)4-5-12-13(8-16(24)20(26)21(12)27-3)14-9-28-17-7-11(22)6-15(23)18(17)19(14)25/h4,6-9,22-24,26H,5H2,1-3H3

InChIKey:
KDPJJWNKECJCIC-UHFFFAOYSA-N

DeepSMILES:
COccO)cO)ccc6CC=CC)C)))))ccoccc6=O))cO)ccc6)O

Functional groups:
CC=C(C)C, c=O, cO, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(-c2ccccc2)coc2ccccc12

Scaffold Graph/Node level:
OC1C(C2CCCCC2)COC2CCCCC21

Scaffold Graph level:
CC1C2CCCCC2CCC1C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Isoflav-2-enes

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Isoflavones

NP-Likeness score: 2.055

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Chemical structure download